GENERAL INFO

Title: 000106477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.334712194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3425 4.4561 -1.6415 5.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6597 -92.5059 -91.9000 -11.4995 9.7862 12.1950

JOB |

Energies

Energy Value Units
SCF Done: -748.334729833 Eh
Zero-point correction 0.307794 Eh
Thermal correction to Energy 0.327039 Eh
Thermal correction to Enthalpy 0.327983 Eh
Thermal correction to Gibbs Free Energy 0.257185 Eh
Sum of electronic and zero-point Energies -748.026935 Eh
Sum of electronic and thermal Energies -748.007691 Eh
Sum of electronic and thermal Enthalpies -748.006747 Eh
Sum of electronic and thermal Free Energies -748.077544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3932 4.4230 1.6267 5.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0467 -92.4783 -91.8701 11.7227 10.6060 -12.0996

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